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[rac-1,8-Bis(2-carbamoyleth­yl)-5,5,7,12,12,14-hexa­methyl-1,4,8,11-tetra­aza­cyclo­tetra­deca­ne]copper(II) di­acetate tetra­hydrate: crystal structure and Hirshfeld surface analysis

The title Cu(II) macrocyclic complex salt tetra­hydrate, [Cu(C(22)H(46)N(6)O(2))](C(2)H(3)O(2))(2)·4H(2)O, sees the metal atom located on a centre of inversion and coordinated within a 4 + 2 (N(4)O(2)) tetra­gonally distorted coordination geometry; the N atoms are derived from the macrocycle and the...

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Detalles Bibliográficos
Autores principales: Yasmin, Sabina, Rabi, Saswata, Chakraborty, Avijit, Kwong, Huey Chong, Tiekink, Edward R. T., Roy, Tapashi Ghosh
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8647745/
https://www.ncbi.nlm.nih.gov/pubmed/34925906
http://dx.doi.org/10.1107/S2056989021012184
Descripción
Sumario:The title Cu(II) macrocyclic complex salt tetra­hydrate, [Cu(C(22)H(46)N(6)O(2))](C(2)H(3)O(2))(2)·4H(2)O, sees the metal atom located on a centre of inversion and coordinated within a 4 + 2 (N(4)O(2)) tetra­gonally distorted coordination geometry; the N atoms are derived from the macrocycle and the O atoms from weakly associated [3.2048 (15) Å] acetate anions. Further stability to the three-ion aggregate is provided by intra­molecular amine-N—H⋯O(carboxyl­ate) hydrogen bonds. Hydrogen bonding is also prominent in the mol­ecular packing with amide-N—H⋯O(amide) inter­actions, leading to eight-membered {⋯HNCO}(2) synthons, amide-N—H⋯O(water), water-O—H⋯O(carboxyl­ate) and water-O—H⋯O(water) hydrogen bonds featuring within the three-dimensional architecture. The calculated Hirshfeld surfaces for the individual components of the asymmetric unit differentiate the water mol­ecules owing to their distinctive supra­molecular association. For each of the anion and cation, H⋯H contacts predominate (50.7 and 65.2%, respectively) followed by H⋯O/O⋯H contacts (44.5 and 29.9%, respectively).